USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 182 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 19 LYS NZ :NH3+ -137:sc= 0.068 (180deg=0) USER MOD Set 1.2: A 26 HIS : no HE2:sc= -2.89 K(o=-3.4,f=-12!) USER MOD Set 1.3: A 28 TYR OH : rot 7:sc= -0.548 USER MOD Set 2.1: A 6 CYS SG : rot 99:sc= -21! USER MOD Set 2.2: A 20 CYS SG : rot -1:sc= 0.317 USER MOD Set 2.3: A 25 CYS SG : rot -87:sc= -20! USER MOD Single : A 5 ASN : amide:sc= -0.0411 X(o=-0.041,f=-0.38) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -1.83 X(o=-1.8,f=-1.3) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -1.26 X(o=-1.3,f=-0.85) USER MOD Single : A 22 ASN : amide:sc= -0.178 X(o=-0.18,f=-0.043) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -1.04 K(o=-1,f=-1.8) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 52 N ASN A 5 7.303 6.258 -4.855 1.00 74.33 N ATOM 53 CA ASN A 5 8.368 6.307 -3.860 1.00 72.53 C ATOM 54 C ASN A 5 8.007 7.258 -2.723 1.00 60.15 C ATOM 55 O ASN A 5 7.849 8.461 -2.932 1.00 44.14 O ATOM 56 CB ASN A 5 9.681 6.746 -4.510 1.00 64.43 C ATOM 57 CG ASN A 5 9.837 6.208 -5.920 1.00 22.13 C ATOM 58 OD1 ASN A 5 9.482 5.063 -6.202 1.00 42.41 O ATOM 59 ND2 ASN A 5 10.371 7.034 -6.812 1.00 73.23 N ATOM 0 HA ASN A 5 8.492 5.306 -3.447 1.00 72.53 H new ATOM 0 HB2 ASN A 5 9.726 7.835 -4.533 1.00 64.43 H new ATOM 0 HB3 ASN A 5 10.517 6.405 -3.899 1.00 64.43 H new ATOM 0 HD21 ASN A 5 10.502 6.728 -7.776 1.00 73.23 H new ATOM 0 HD22 ASN A 5 10.651 7.974 -6.533 1.00 73.23 H new ATOM 66 N CYS A 6 7.878 6.710 -1.520 1.00 3.44 N ATOM 67 CA CYS A 6 7.536 7.509 -0.349 1.00 25.45 C ATOM 68 C CYS A 6 8.470 8.708 -0.217 1.00 3.34 C ATOM 69 O CYS A 6 8.087 9.751 0.314 1.00 52.15 O ATOM 70 CB CYS A 6 7.607 6.652 0.917 1.00 21.20 C ATOM 71 SG CYS A 6 5.982 6.254 1.638 1.00 51.45 S ATOM 0 H CYS A 6 8.005 5.716 -1.330 1.00 3.44 H new ATOM 0 HA CYS A 6 6.517 7.876 -0.475 1.00 25.45 H new ATOM 0 HB2 CYS A 6 8.127 5.723 0.685 1.00 21.20 H new ATOM 0 HB3 CYS A 6 8.206 7.174 1.663 1.00 21.20 H new ATOM 0 HG CYS A 6 5.630 5.055 1.279 1.00 51.45 H new ATOM 76 N ARG A 7 9.697 8.552 -0.703 1.00 4.24 N ATOM 77 CA ARG A 7 10.686 9.621 -0.638 1.00 43.54 C ATOM 78 C ARG A 7 10.162 10.888 -1.308 1.00 14.32 C ATOM 79 O ARG A 7 9.871 11.881 -0.641 1.00 13.44 O ATOM 80 CB ARG A 7 11.989 9.181 -1.308 1.00 25.45 C ATOM 81 CG ARG A 7 13.183 9.168 -0.367 1.00 22.23 C ATOM 82 CD ARG A 7 14.491 9.340 -1.123 1.00 51.35 C ATOM 83 NE ARG A 7 15.121 8.058 -1.427 1.00 54.14 N ATOM 84 CZ ARG A 7 16.401 7.928 -1.756 1.00 60.21 C ATOM 85 NH1 ARG A 7 17.184 8.996 -1.823 1.00 32.14 N ATOM 86 NH2 ARG A 7 16.901 6.727 -2.019 1.00 0.14 N ATOM 0 H ARG A 7 10.030 7.696 -1.146 1.00 4.24 H new ATOM 0 HA ARG A 7 10.880 9.838 0.412 1.00 43.54 H new ATOM 0 HB2 ARG A 7 11.854 8.183 -1.725 1.00 25.45 H new ATOM 0 HB3 ARG A 7 12.202 9.849 -2.143 1.00 25.45 H new ATOM 0 HG2 ARG A 7 13.078 9.967 0.367 1.00 22.23 H new ATOM 0 HG3 ARG A 7 13.202 8.229 0.185 1.00 22.23 H new ATOM 0 HD2 ARG A 7 14.305 9.881 -2.051 1.00 51.35 H new ATOM 0 HD3 ARG A 7 15.175 9.948 -0.531 1.00 51.35 H new ATOM 0 HE ARG A 7 14.546 7.216 -1.384 1.00 54.14 H new ATOM 0 HH11 ARG A 7 16.804 9.921 -1.622 1.00 32.14 H new ATOM 0 HH12 ARG A 7 18.167 8.893 -2.076 1.00 32.14 H new ATOM 0 HH21 ARG A 7 16.302 5.903 -1.969 1.00 0.14 H new ATOM 0 HH22 ARG A 7 17.884 6.628 -2.272 1.00 0.14 H new ATOM 100 N LYS A 8 10.043 10.847 -2.631 1.00 24.25 N ATOM 101 CA LYS A 8 9.553 11.990 -3.392 1.00 23.24 C ATOM 102 C LYS A 8 8.086 12.264 -3.077 1.00 2.30 C ATOM 103 O LYS A 8 7.647 13.415 -3.073 1.00 71.53 O ATOM 104 CB LYS A 8 9.726 11.742 -4.892 1.00 24.22 C ATOM 105 CG LYS A 8 10.079 12.992 -5.678 1.00 42.43 C ATOM 106 CD LYS A 8 11.531 12.979 -6.126 1.00 23.53 C ATOM 107 CE LYS A 8 11.727 13.773 -7.408 1.00 1.54 C ATOM 108 NZ LYS A 8 13.155 14.138 -7.622 1.00 21.33 N ATOM 0 H LYS A 8 10.280 10.033 -3.199 1.00 24.25 H new ATOM 0 HA LYS A 8 10.138 12.864 -3.105 1.00 23.24 H new ATOM 0 HB2 LYS A 8 10.507 10.997 -5.041 1.00 24.22 H new ATOM 0 HB3 LYS A 8 8.803 11.321 -5.291 1.00 24.22 H new ATOM 0 HG2 LYS A 8 9.429 13.070 -6.550 1.00 42.43 H new ATOM 0 HG3 LYS A 8 9.895 13.873 -5.063 1.00 42.43 H new ATOM 0 HD2 LYS A 8 12.159 13.396 -5.339 1.00 23.53 H new ATOM 0 HD3 LYS A 8 11.856 11.950 -6.281 1.00 23.53 H new ATOM 0 HE2 LYS A 8 11.371 13.188 -8.256 1.00 1.54 H new ATOM 0 HE3 LYS A 8 11.122 14.679 -7.370 1.00 1.54 H new ATOM 0 HZ1 LYS A 8 13.247 14.678 -8.506 1.00 21.33 H new ATOM 0 HZ2 LYS A 8 13.488 14.718 -6.826 1.00 21.33 H new ATOM 0 HZ3 LYS A 8 13.729 13.273 -7.684 1.00 21.33 H new ATOM 122 N TYR A 9 7.334 11.202 -2.812 1.00 50.12 N ATOM 123 CA TYR A 9 5.916 11.329 -2.497 1.00 60.01 C ATOM 124 C TYR A 9 5.708 12.197 -1.260 1.00 5.02 C ATOM 125 O TYR A 9 4.757 12.975 -1.185 1.00 11.10 O ATOM 126 CB TYR A 9 5.296 9.948 -2.275 1.00 51.42 C ATOM 127 CG TYR A 9 3.943 9.994 -1.602 1.00 30.45 C ATOM 128 CD1 TYR A 9 2.811 10.398 -2.298 1.00 41.41 C ATOM 129 CD2 TYR A 9 3.797 9.630 -0.268 1.00 53.33 C ATOM 130 CE1 TYR A 9 1.573 10.442 -1.686 1.00 64.22 C ATOM 131 CE2 TYR A 9 2.563 9.669 0.351 1.00 15.33 C ATOM 132 CZ TYR A 9 1.454 10.076 -0.362 1.00 1.23 C ATOM 133 OH TYR A 9 0.223 10.117 0.251 1.00 34.30 O ATOM 0 H TYR A 9 7.683 10.243 -2.809 1.00 50.12 H new ATOM 0 HA TYR A 9 5.424 11.810 -3.342 1.00 60.01 H new ATOM 0 HB2 TYR A 9 5.197 9.444 -3.237 1.00 51.42 H new ATOM 0 HB3 TYR A 9 5.974 9.348 -1.669 1.00 51.42 H new ATOM 0 HD1 TYR A 9 2.900 10.683 -3.336 1.00 41.41 H new ATOM 0 HD2 TYR A 9 4.663 9.312 0.293 1.00 53.33 H new ATOM 0 HE1 TYR A 9 0.704 10.761 -2.241 1.00 64.22 H new ATOM 0 HE2 TYR A 9 2.467 9.382 1.388 1.00 15.33 H new ATOM 0 HH TYR A 9 0.312 9.827 1.183 1.00 34.30 H new ATOM 143 N CYS A 10 6.607 12.058 -0.290 1.00 53.35 N ATOM 144 CA CYS A 10 6.525 12.828 0.945 1.00 53.54 C ATOM 145 C CYS A 10 7.298 14.138 0.821 1.00 2.14 C ATOM 146 O CYS A 10 6.885 15.166 1.357 1.00 42.43 O ATOM 147 CB CYS A 10 7.069 12.010 2.117 1.00 11.54 C ATOM 148 SG CYS A 10 6.233 12.337 3.703 1.00 70.32 S ATOM 0 H CYS A 10 7.401 11.419 -0.336 1.00 53.35 H new ATOM 0 HA CYS A 10 5.477 13.062 1.130 1.00 53.54 H new ATOM 0 HB2 CYS A 10 6.975 10.950 1.881 1.00 11.54 H new ATOM 0 HB3 CYS A 10 8.133 12.219 2.229 1.00 11.54 H new ATOM 153 N GLN A 11 8.421 14.091 0.112 1.00 24.04 N ATOM 154 CA GLN A 11 9.253 15.273 -0.081 1.00 15.44 C ATOM 155 C GLN A 11 8.455 16.399 -0.730 1.00 51.25 C ATOM 156 O GLN A 11 8.808 17.573 -0.610 1.00 74.43 O ATOM 157 CB GLN A 11 10.470 14.932 -0.942 1.00 11.14 C ATOM 158 CG GLN A 11 11.558 14.184 -0.188 1.00 34.11 C ATOM 159 CD GLN A 11 12.397 13.305 -1.094 1.00 51.13 C ATOM 160 OE1 GLN A 11 12.449 13.515 -2.307 1.00 31.54 O ATOM 161 NE2 GLN A 11 13.060 12.314 -0.510 1.00 42.20 N ATOM 0 H GLN A 11 8.776 13.247 -0.338 1.00 24.04 H new ATOM 0 HA GLN A 11 9.594 15.610 0.898 1.00 15.44 H new ATOM 0 HB2 GLN A 11 10.147 14.329 -1.790 1.00 11.14 H new ATOM 0 HB3 GLN A 11 10.888 15.854 -1.347 1.00 11.14 H new ATOM 0 HG2 GLN A 11 12.205 14.902 0.316 1.00 34.11 H new ATOM 0 HG3 GLN A 11 11.101 13.569 0.587 1.00 34.11 H new ATOM 0 HE21 GLN A 11 12.988 12.177 0.498 1.00 42.20 H new ATOM 0 HE22 GLN A 11 13.641 11.690 -1.069 1.00 42.20 H new ATOM 170 N ASP A 12 7.379 16.034 -1.419 1.00 41.20 N ATOM 171 CA ASP A 12 6.531 17.014 -2.088 1.00 34.32 C ATOM 172 C ASP A 12 5.589 17.686 -1.093 1.00 72.34 C ATOM 173 O ASP A 12 5.092 18.785 -1.338 1.00 53.20 O ATOM 174 CB ASP A 12 5.724 16.345 -3.202 1.00 15.03 C ATOM 175 CG ASP A 12 5.521 17.256 -4.396 1.00 75.04 C ATOM 176 OD1 ASP A 12 4.556 18.049 -4.380 1.00 42.01 O ATOM 177 OD2 ASP A 12 6.325 17.175 -5.348 1.00 45.31 O ATOM 0 H ASP A 12 7.074 15.067 -1.529 1.00 41.20 H new ATOM 0 HA ASP A 12 7.174 17.778 -2.525 1.00 34.32 H new ATOM 0 HB2 ASP A 12 6.236 15.438 -3.523 1.00 15.03 H new ATOM 0 HB3 ASP A 12 4.753 16.041 -2.811 1.00 15.03 H new ATOM 182 N LYS A 13 5.347 17.017 0.029 1.00 53.10 N ATOM 183 CA LYS A 13 4.465 17.548 1.061 1.00 12.35 C ATOM 184 C LYS A 13 5.262 17.984 2.287 1.00 61.32 C ATOM 185 O LYS A 13 4.692 18.396 3.296 1.00 20.31 O ATOM 186 CB LYS A 13 3.425 16.499 1.463 1.00 44.24 C ATOM 187 CG LYS A 13 4.009 15.112 1.667 1.00 30.11 C ATOM 188 CD LYS A 13 2.932 14.101 2.025 1.00 42.23 C ATOM 189 CE LYS A 13 2.815 13.921 3.530 1.00 13.14 C ATOM 190 NZ LYS A 13 1.426 14.161 4.011 1.00 72.10 N ATOM 0 H LYS A 13 5.750 16.105 0.247 1.00 53.10 H new ATOM 0 HA LYS A 13 3.954 18.420 0.652 1.00 12.35 H new ATOM 0 HB2 LYS A 13 2.937 16.818 2.384 1.00 44.24 H new ATOM 0 HB3 LYS A 13 2.654 16.450 0.694 1.00 44.24 H new ATOM 0 HG2 LYS A 13 4.520 14.794 0.758 1.00 30.11 H new ATOM 0 HG3 LYS A 13 4.757 15.144 2.459 1.00 30.11 H new ATOM 0 HD2 LYS A 13 1.974 14.430 1.621 1.00 42.23 H new ATOM 0 HD3 LYS A 13 3.162 13.143 1.560 1.00 42.23 H new ATOM 0 HE2 LYS A 13 3.123 12.911 3.800 1.00 13.14 H new ATOM 0 HE3 LYS A 13 3.497 14.607 4.032 1.00 13.14 H new ATOM 0 HZ1 LYS A 13 1.388 14.028 5.042 1.00 72.10 H new ATOM 0 HZ2 LYS A 13 1.140 15.133 3.776 1.00 72.10 H new ATOM 0 HZ3 LYS A 13 0.779 13.489 3.551 1.00 72.10 H new ATOM 204 N GLY A 14 6.585 17.891 2.190 1.00 21.34 N ATOM 205 CA GLY A 14 7.439 18.280 3.298 1.00 73.14 C ATOM 206 C GLY A 14 8.046 17.087 4.009 1.00 73.11 C ATOM 207 O GLY A 14 7.429 16.509 4.903 1.00 13.23 O ATOM 0 H GLY A 14 7.080 17.554 1.365 1.00 21.34 H new ATOM 0 HA2 GLY A 14 8.237 18.924 2.929 1.00 73.14 H new ATOM 0 HA3 GLY A 14 6.860 18.867 4.010 1.00 73.14 H new ATOM 211 N ALA A 15 9.258 16.716 3.610 1.00 71.10 N ATOM 212 CA ALA A 15 9.948 15.584 4.216 1.00 44.22 C ATOM 213 C ALA A 15 11.336 15.399 3.610 1.00 13.42 C ATOM 214 O ALA A 15 11.511 15.495 2.395 1.00 33.24 O ATOM 215 CB ALA A 15 9.126 14.315 4.052 1.00 34.21 C ATOM 0 H ALA A 15 9.782 17.183 2.870 1.00 71.10 H new ATOM 0 HA ALA A 15 10.068 15.791 5.279 1.00 44.22 H new ATOM 0 HB1 ALA A 15 9.654 13.478 4.509 1.00 34.21 H new ATOM 0 HB2 ALA A 15 8.159 14.443 4.538 1.00 34.21 H new ATOM 0 HB3 ALA A 15 8.976 14.113 2.991 1.00 34.21 H new ATOM 221 N ARG A 16 12.319 15.135 4.465 1.00 52.44 N ATOM 222 CA ARG A 16 13.691 14.939 4.013 1.00 2.33 C ATOM 223 C ARG A 16 13.833 13.619 3.262 1.00 20.31 C ATOM 224 O ARG A 16 14.449 13.561 2.199 1.00 55.45 O ATOM 225 CB ARG A 16 14.651 14.967 5.204 1.00 20.41 C ATOM 226 CG ARG A 16 15.327 16.312 5.411 1.00 12.30 C ATOM 227 CD ARG A 16 14.654 17.109 6.517 1.00 13.44 C ATOM 228 NE ARG A 16 15.603 17.951 7.241 1.00 21.53 N ATOM 229 CZ ARG A 16 15.316 18.569 8.381 1.00 2.41 C ATOM 230 NH1 ARG A 16 14.113 18.442 8.924 1.00 25.42 N ATOM 231 NH2 ARG A 16 16.234 19.318 8.980 1.00 33.44 N ATOM 0 H ARG A 16 12.191 15.052 5.473 1.00 52.44 H new ATOM 0 HA ARG A 16 13.943 15.752 3.333 1.00 2.33 H new ATOM 0 HB2 ARG A 16 14.102 14.703 6.108 1.00 20.41 H new ATOM 0 HB3 ARG A 16 15.416 14.204 5.061 1.00 20.41 H new ATOM 0 HG2 ARG A 16 16.377 16.158 5.659 1.00 12.30 H new ATOM 0 HG3 ARG A 16 15.299 16.881 4.482 1.00 12.30 H new ATOM 0 HD2 ARG A 16 13.870 17.733 6.088 1.00 13.44 H new ATOM 0 HD3 ARG A 16 14.171 16.425 7.215 1.00 13.44 H new ATOM 0 HE ARG A 16 16.537 18.071 6.850 1.00 21.53 H new ATOM 0 HH11 ARG A 16 13.405 17.868 8.466 1.00 25.42 H new ATOM 0 HH12 ARG A 16 13.896 18.918 9.800 1.00 25.42 H new ATOM 0 HH21 ARG A 16 17.160 19.419 8.565 1.00 33.44 H new ATOM 0 HH22 ARG A 16 16.013 19.792 9.856 1.00 33.44 H new ATOM 245 N ASN A 17 13.259 12.560 3.824 1.00 23.30 N ATOM 246 CA ASN A 17 13.323 11.239 3.208 1.00 12.30 C ATOM 247 C ASN A 17 12.012 10.484 3.404 1.00 54.24 C ATOM 248 O ASN A 17 11.129 10.931 4.135 1.00 21.44 O ATOM 249 CB ASN A 17 14.481 10.433 3.799 1.00 44.25 C ATOM 250 CG ASN A 17 14.951 9.330 2.870 1.00 41.34 C ATOM 251 OD1 ASN A 17 15.719 9.573 1.938 1.00 34.01 O ATOM 252 ND2 ASN A 17 14.491 8.110 3.120 1.00 54.21 N ATOM 0 H ASN A 17 12.745 12.591 4.704 1.00 23.30 H new ATOM 0 HA ASN A 17 13.490 11.372 2.139 1.00 12.30 H new ATOM 0 HB2 ASN A 17 15.314 11.103 4.014 1.00 44.25 H new ATOM 0 HB3 ASN A 17 14.169 9.997 4.748 1.00 44.25 H new ATOM 0 HD21 ASN A 17 14.772 7.328 2.529 1.00 54.21 H new ATOM 0 HD22 ASN A 17 13.856 7.955 3.903 1.00 54.21 H new ATOM 259 N GLY A 18 11.892 9.336 2.744 1.00 71.12 N ATOM 260 CA GLY A 18 10.686 8.537 2.859 1.00 61.35 C ATOM 261 C GLY A 18 10.822 7.183 2.190 1.00 21.24 C ATOM 262 O GLY A 18 11.531 7.042 1.194 1.00 42.02 O ATOM 0 H GLY A 18 12.608 8.945 2.132 1.00 71.12 H new ATOM 0 HA2 GLY A 18 10.446 8.396 3.913 1.00 61.35 H new ATOM 0 HA3 GLY A 18 9.852 9.078 2.412 1.00 61.35 H new ATOM 266 N LYS A 19 10.142 6.182 2.741 1.00 44.45 N ATOM 267 CA LYS A 19 10.190 4.832 2.193 1.00 50.03 C ATOM 268 C LYS A 19 8.925 4.057 2.546 1.00 73.32 C ATOM 269 O LYS A 19 8.037 4.574 3.225 1.00 73.55 O ATOM 270 CB LYS A 19 11.420 4.089 2.719 1.00 31.02 C ATOM 271 CG LYS A 19 12.100 4.788 3.884 1.00 62.52 C ATOM 272 CD LYS A 19 13.364 4.059 4.309 1.00 1.44 C ATOM 273 CE LYS A 19 13.185 3.371 5.654 1.00 50.20 C ATOM 274 NZ LYS A 19 12.536 2.038 5.513 1.00 50.43 N ATOM 0 H LYS A 19 9.551 6.281 3.567 1.00 44.45 H new ATOM 0 HA LYS A 19 10.257 4.909 1.108 1.00 50.03 H new ATOM 0 HB2 LYS A 19 11.124 3.087 3.030 1.00 31.02 H new ATOM 0 HB3 LYS A 19 12.138 3.972 1.907 1.00 31.02 H new ATOM 0 HG2 LYS A 19 12.346 5.812 3.602 1.00 62.52 H new ATOM 0 HG3 LYS A 19 11.411 4.846 4.727 1.00 62.52 H new ATOM 0 HD2 LYS A 19 13.630 3.320 3.554 1.00 1.44 H new ATOM 0 HD3 LYS A 19 14.191 4.767 4.368 1.00 1.44 H new ATOM 0 HE2 LYS A 19 14.157 3.253 6.134 1.00 50.20 H new ATOM 0 HE3 LYS A 19 12.582 4.002 6.307 1.00 50.20 H new ATOM 0 HZ1 LYS A 19 11.818 1.921 6.256 1.00 50.43 H new ATOM 0 HZ2 LYS A 19 12.082 1.970 4.580 1.00 50.43 H new ATOM 0 HZ3 LYS A 19 13.254 1.291 5.604 1.00 50.43 H new ATOM 288 N CYS A 20 8.849 2.814 2.082 1.00 24.45 N ATOM 289 CA CYS A 20 7.694 1.966 2.350 1.00 53.01 C ATOM 290 C CYS A 20 7.908 1.136 3.612 1.00 3.25 C ATOM 291 O CYS A 20 9.036 0.766 3.940 1.00 42.11 O ATOM 292 CB CYS A 20 7.425 1.043 1.159 1.00 3.34 C ATOM 293 SG CYS A 20 6.179 1.679 -0.008 1.00 24.12 S ATOM 0 H CYS A 20 9.575 2.372 1.518 1.00 24.45 H new ATOM 0 HA CYS A 20 6.829 2.612 2.504 1.00 53.01 H new ATOM 0 HB2 CYS A 20 8.359 0.878 0.622 1.00 3.34 H new ATOM 0 HB3 CYS A 20 7.096 0.073 1.532 1.00 3.34 H new ATOM 0 HG CYS A 20 5.730 2.822 0.417 1.00 24.12 H new ATOM 298 N ILE A 21 6.819 0.848 4.316 1.00 31.14 N ATOM 299 CA ILE A 21 6.888 0.061 5.541 1.00 13.05 C ATOM 300 C ILE A 21 5.799 -1.007 5.571 1.00 42.50 C ATOM 301 O ILE A 21 4.792 -0.899 4.873 1.00 33.43 O ATOM 302 CB ILE A 21 6.752 0.951 6.791 1.00 52.42 C ATOM 303 CG1 ILE A 21 7.162 0.175 8.044 1.00 41.30 C ATOM 304 CG2 ILE A 21 5.326 1.465 6.922 1.00 11.25 C ATOM 305 CD1 ILE A 21 7.868 1.025 9.077 1.00 11.41 C ATOM 0 H ILE A 21 5.878 1.148 4.059 1.00 31.14 H new ATOM 0 HA ILE A 21 7.866 -0.420 5.552 1.00 13.05 H new ATOM 0 HB ILE A 21 7.418 1.807 6.684 1.00 52.42 H new ATOM 0 HG12 ILE A 21 6.273 -0.267 8.495 1.00 41.30 H new ATOM 0 HG13 ILE A 21 7.815 -0.648 7.754 1.00 41.30 H new ATOM 0 HG21 ILE A 21 5.245 2.092 7.810 1.00 11.25 H new ATOM 0 HG22 ILE A 21 5.068 2.050 6.039 1.00 11.25 H new ATOM 0 HG23 ILE A 21 4.642 0.621 7.011 1.00 11.25 H new ATOM 0 HD11 ILE A 21 8.129 0.409 9.938 1.00 11.41 H new ATOM 0 HD12 ILE A 21 8.775 1.446 8.643 1.00 11.41 H new ATOM 0 HD13 ILE A 21 7.209 1.833 9.395 1.00 11.41 H new ATOM 317 N ASN A 22 6.009 -2.036 6.385 1.00 3.33 N ATOM 318 CA ASN A 22 5.045 -3.123 6.507 1.00 21.13 C ATOM 319 C ASN A 22 3.617 -2.586 6.511 1.00 41.01 C ATOM 320 O ASN A 22 2.819 -2.910 5.631 1.00 1.34 O ATOM 321 CB ASN A 22 5.305 -3.922 7.786 1.00 13.43 C ATOM 322 CG ASN A 22 5.356 -5.416 7.535 1.00 75.25 C ATOM 323 OD1 ASN A 22 4.652 -6.191 8.183 1.00 1.55 O ATOM 324 ND2 ASN A 22 6.191 -5.828 6.588 1.00 31.51 N ATOM 0 H ASN A 22 6.838 -2.140 6.970 1.00 3.33 H new ATOM 0 HA ASN A 22 5.165 -3.780 5.645 1.00 21.13 H new ATOM 0 HB2 ASN A 22 6.247 -3.598 8.228 1.00 13.43 H new ATOM 0 HB3 ASN A 22 4.521 -3.705 8.512 1.00 13.43 H new ATOM 0 HD21 ASN A 22 6.268 -6.822 6.373 1.00 31.51 H new ATOM 0 HD22 ASN A 22 6.756 -5.150 6.076 1.00 31.51 H new ATOM 331 N SER A 23 3.303 -1.763 7.506 1.00 33.02 N ATOM 332 CA SER A 23 1.970 -1.183 7.626 1.00 22.15 C ATOM 333 C SER A 23 1.530 -0.555 6.308 1.00 71.15 C ATOM 334 O SER A 23 0.383 -0.705 5.889 1.00 51.22 O ATOM 335 CB SER A 23 1.947 -0.132 8.738 1.00 51.23 C ATOM 336 OG SER A 23 1.217 -0.593 9.861 1.00 30.52 O ATOM 0 H SER A 23 3.953 -1.483 8.241 1.00 33.02 H new ATOM 0 HA SER A 23 1.274 -1.983 7.877 1.00 22.15 H new ATOM 0 HB2 SER A 23 2.967 0.108 9.037 1.00 51.23 H new ATOM 0 HB3 SER A 23 1.500 0.789 8.363 1.00 51.23 H new ATOM 0 HG SER A 23 1.219 0.096 10.558 1.00 30.52 H new ATOM 342 N ASN A 24 2.451 0.149 5.658 1.00 63.32 N ATOM 343 CA ASN A 24 2.159 0.801 4.386 1.00 23.34 C ATOM 344 C ASN A 24 3.329 1.674 3.942 1.00 74.24 C ATOM 345 O ASN A 24 4.109 1.289 3.070 1.00 54.22 O ATOM 346 CB ASN A 24 0.891 1.648 4.504 1.00 51.34 C ATOM 347 CG ASN A 24 -0.294 1.017 3.798 1.00 45.25 C ATOM 348 OD1 ASN A 24 -0.146 0.407 2.739 1.00 70.24 O ATOM 349 ND2 ASN A 24 -1.477 1.162 4.382 1.00 1.44 N ATOM 0 H ASN A 24 3.406 0.283 5.991 1.00 63.32 H new ATOM 0 HA ASN A 24 2.002 0.026 3.635 1.00 23.34 H new ATOM 0 HB2 ASN A 24 0.649 1.790 5.557 1.00 51.34 H new ATOM 0 HB3 ASN A 24 1.077 2.636 4.083 1.00 51.34 H new ATOM 0 HD21 ASN A 24 -2.310 0.760 3.953 1.00 1.44 H new ATOM 0 HD22 ASN A 24 -1.553 1.676 5.260 1.00 1.44 H new ATOM 356 N CYS A 25 3.445 2.851 4.547 1.00 55.12 N ATOM 357 CA CYS A 25 4.518 3.780 4.215 1.00 70.14 C ATOM 358 C CYS A 25 4.923 4.602 5.435 1.00 52.34 C ATOM 359 O CYS A 25 4.214 4.630 6.441 1.00 12.41 O ATOM 360 CB CYS A 25 4.083 4.710 3.080 1.00 10.14 C ATOM 361 SG CYS A 25 5.324 4.904 1.761 1.00 74.14 S ATOM 0 H CYS A 25 2.808 3.184 5.271 1.00 55.12 H new ATOM 0 HA CYS A 25 5.380 3.199 3.889 1.00 70.14 H new ATOM 0 HB2 CYS A 25 3.161 4.326 2.643 1.00 10.14 H new ATOM 0 HB3 CYS A 25 3.854 5.691 3.496 1.00 10.14 H new ATOM 0 HG CYS A 25 6.138 5.869 2.070 1.00 74.14 H new ATOM 366 N HIS A 26 6.068 5.271 5.337 1.00 34.14 N ATOM 367 CA HIS A 26 6.567 6.095 6.432 1.00 20.03 C ATOM 368 C HIS A 26 7.642 7.059 5.940 1.00 51.40 C ATOM 369 O HIS A 26 8.569 6.664 5.233 1.00 71.35 O ATOM 370 CB HIS A 26 7.129 5.213 7.547 1.00 21.34 C ATOM 371 CG HIS A 26 8.343 4.435 7.141 1.00 34.53 C ATOM 372 ND1 HIS A 26 8.502 3.890 5.885 1.00 73.15 N ATOM 373 CD2 HIS A 26 9.460 4.112 7.834 1.00 42.35 C ATOM 374 CE1 HIS A 26 9.664 3.265 5.822 1.00 73.32 C ATOM 375 NE2 HIS A 26 10.265 3.385 6.992 1.00 43.24 N ATOM 0 H HIS A 26 6.667 5.258 4.511 1.00 34.14 H new ATOM 0 HA HIS A 26 5.733 6.677 6.825 1.00 20.03 H new ATOM 0 HB2 HIS A 26 7.379 5.839 8.403 1.00 21.34 H new ATOM 0 HB3 HIS A 26 6.355 4.519 7.875 1.00 21.34 H new ATOM 0 HD1 HIS A 26 7.827 3.959 5.123 1.00 73.15 H new ATOM 0 HD2 HIS A 26 9.678 4.377 8.858 1.00 42.35 H new ATOM 0 HE1 HIS A 26 10.056 2.745 4.961 1.00 73.32 H new ATOM 383 N CYS A 27 7.511 8.327 6.318 1.00 70.41 N ATOM 384 CA CYS A 27 8.469 9.348 5.914 1.00 4.34 C ATOM 385 C CYS A 27 9.518 9.570 7.001 1.00 14.20 C ATOM 386 O CYS A 27 9.484 8.929 8.051 1.00 34.24 O ATOM 387 CB CYS A 27 7.748 10.663 5.611 1.00 72.35 C ATOM 388 SG CYS A 27 6.268 10.474 4.566 1.00 74.15 S ATOM 0 H CYS A 27 6.750 8.671 6.904 1.00 70.41 H new ATOM 0 HA CYS A 27 8.973 9.001 5.012 1.00 4.34 H new ATOM 0 HB2 CYS A 27 7.458 11.132 6.552 1.00 72.35 H new ATOM 0 HB3 CYS A 27 8.444 11.342 5.118 1.00 72.35 H new ATOM 393 N TYR A 28 10.447 10.482 6.741 1.00 43.54 N ATOM 394 CA TYR A 28 11.507 10.788 7.695 1.00 52.04 C ATOM 395 C TYR A 28 11.850 12.274 7.670 1.00 10.41 C ATOM 396 O TYR A 28 12.283 12.807 6.648 1.00 73.43 O ATOM 397 CB TYR A 28 12.755 9.960 7.385 1.00 20.10 C ATOM 398 CG TYR A 28 12.610 8.495 7.728 1.00 30.53 C ATOM 399 CD1 TYR A 28 11.915 7.630 6.891 1.00 51.40 C ATOM 400 CD2 TYR A 28 13.167 7.974 8.890 1.00 52.21 C ATOM 401 CE1 TYR A 28 11.779 6.291 7.201 1.00 61.13 C ATOM 402 CE2 TYR A 28 13.037 6.636 9.207 1.00 64.12 C ATOM 403 CZ TYR A 28 12.343 5.798 8.359 1.00 15.44 C ATOM 404 OH TYR A 28 12.210 4.465 8.672 1.00 21.13 O ATOM 0 H TYR A 28 10.488 11.023 5.877 1.00 43.54 H new ATOM 0 HA TYR A 28 11.148 10.533 8.692 1.00 52.04 H new ATOM 0 HB2 TYR A 28 12.990 10.055 6.325 1.00 20.10 H new ATOM 0 HB3 TYR A 28 13.600 10.372 7.937 1.00 20.10 H new ATOM 0 HD1 TYR A 28 11.474 8.012 5.982 1.00 51.40 H new ATOM 0 HD2 TYR A 28 13.711 8.627 9.557 1.00 52.21 H new ATOM 0 HE1 TYR A 28 11.234 5.633 6.540 1.00 61.13 H new ATOM 0 HE2 TYR A 28 13.476 6.248 10.114 1.00 64.12 H new ATOM 0 HH TYR A 28 11.790 3.993 7.923 1.00 21.13 H new ATOM 414 N TYR A 29 11.654 12.938 8.804 1.00 41.53 N ATOM 415 CA TYR A 29 11.941 14.364 8.914 1.00 75.13 C ATOM 416 C TYR A 29 13.309 14.597 9.547 1.00 15.35 C ATOM 417 O TYR A 29 13.474 14.458 10.758 1.00 64.40 O ATOM 418 CB TYR A 29 10.858 15.061 9.739 1.00 31.24 C ATOM 419 CG TYR A 29 9.452 14.653 9.362 1.00 52.14 C ATOM 420 CD1 TYR A 29 9.081 14.518 8.029 1.00 0.22 C ATOM 421 CD2 TYR A 29 8.494 14.404 10.336 1.00 32.35 C ATOM 422 CE1 TYR A 29 7.797 14.147 7.679 1.00 23.41 C ATOM 423 CE2 TYR A 29 7.208 14.030 9.996 1.00 43.23 C ATOM 424 CZ TYR A 29 6.865 13.903 8.666 1.00 52.32 C ATOM 425 OH TYR A 29 5.585 13.533 8.322 1.00 31.22 O ATOM 0 H TYR A 29 11.298 12.512 9.660 1.00 41.53 H new ATOM 0 HA TYR A 29 11.950 14.786 7.909 1.00 75.13 H new ATOM 0 HB2 TYR A 29 11.020 14.842 10.794 1.00 31.24 H new ATOM 0 HB3 TYR A 29 10.959 16.140 9.618 1.00 31.24 H new ATOM 0 HD1 TYR A 29 9.809 14.706 7.254 1.00 0.22 H new ATOM 0 HD2 TYR A 29 8.759 14.504 11.378 1.00 32.35 H new ATOM 0 HE1 TYR A 29 7.525 14.049 6.639 1.00 23.41 H new ATOM 0 HE2 TYR A 29 6.476 13.838 10.767 1.00 43.23 H new ATOM 0 HH TYR A 29 5.054 13.398 9.135 1.00 31.22 H new